4-(1-aminoethyl)-2,5-difluorobenzoic acid

C9H9F2NO2 — CID 117289743

IUPAC4-(1-aminoethyl)-2,5-difluorobenzoic acid
SMILESCC(N)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C9H9F2NO2/c1-4(12)5-2-8(11)6(9(13)14)3-7(5)10/h2-4H,12H2,1H3,(H,13,14)
InChIKeyNIWHMLAUPOPICE-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.68
Rot. Bonds2

About 4-(1-aminoethyl)-2,5-difluorobenzoic acid

4-(1-aminoethyl)-2,5-difluorobenzoic acid (PubChem CID 117289743) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 4-(1-aminoethyl)-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-aminoethyl)-2,5-difluorobenzoic acid
PubChem CID117289743
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name4-(1-aminoethyl)-2,5-difluorobenzoic acid
SMILESCC(N)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C9H9F2NO2/c1-4(12)5-2-8(11)6(9(13)14)3-7(5)10/h2-4H,12H2,1H3,(H,13,14)
InChIKeyNIWHMLAUPOPICE-UHFFFAOYSA-N
XLogP1.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(1-aminoethyl)-2,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid
CID 162751811
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
CID 66514552
5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid
CID 18188070
2-fluoro-5-(1-hydroxyethyl)-4-methylbenzoic acid
CID 117287628
5-(1-aminoethyl)-2,4-dimethylbenzoic acid
CID 55296170
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
1-(2,4-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288733
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-2,5-difluorobenzoic acid?
The IUPAC name of 4-(1-aminoethyl)-2,5-difluorobenzoic acid (CID 117289743) is 4-(1-aminoethyl)-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-(1-aminoethyl)-2,5-difluorobenzoic acid?
The canonical SMILES for 4-(1-aminoethyl)-2,5-difluorobenzoic acid is CC(N)c1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 4-(1-aminoethyl)-2,5-difluorobenzoic acid?
The InChIKey is NIWHMLAUPOPICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-4(12)5-2-8(11)6(9(13)14)3-7(5)10/h2-4H,12H2,1H3,(H,13,14).
What are the key properties of 4-(1-aminoethyl)-2,5-difluorobenzoic acid?
4-(1-aminoethyl)-2,5-difluorobenzoic acid has a molecular weight of 201.17 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-2,5-difluorobenzoic acid is sourced from PubChem (CID 117289743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).